source/wham/src/promienie.f

   1       subroutine promienie(*)
   2       implicit none
   3       include 'DIMENSIONS'
   4       include 'DIMENSIONS.ZSCOPT'
   5       include 'COMMON.CONTROL'
   6       include 'COMMON.INTERACT'
   7       include 'COMMON.IOUNITS'
   8       include 'COMMON.CONTPAR'
   9       include 'COMMON.LOCAL'
  10       integer i,j
  11       real*8 facont /1.569D0/  ! facont = (2/(1-sqrt(1-1/4)))**(1/6)
  12       character*8 contfunc
  13       character*8 contfuncid(5)/'GB','DIST','CEN','ODC','SIG'/
  14       character*8 ucase
  15       call getenv("CONTFUNC",contfunc)
  16       contfunc=ucase(contfunc)
  17       do icomparfunc=1,5
  18         if (contfunc.eq.contfuncid(icomparfunc)) goto 10
  19       enddo
  20    10 continue
  21       write (iout,*) "Sidechain contact function is ",contfunc,
  22      &  "icomparfunc",icomparfunc
  23       do i=1,ntyp
  24         do j=1,ntyp
  25           if (icomparfunc.lt.3) then
  26             read(isidep1,*) chi_comp(i,j),chip_comp(i,j),sig_comp(i,j),
  27      &       sc_cutoff(i,j)
  28           else if (icomparfunc.lt.5) then
  29             read(isidep1,*) sc_cutoff(i,j)
  30           else if (icomparfunc.eq.5) then
  31             sc_cutoff(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)*facont
  32           else
  33             write (iout,*) "Error - Unknown contact function"
  34             return1
  35           endif
  36         enddo
  37       enddo
  38       close (isidep1)
  39       do i=1,ntyp1
  40         if (i.eq.10 .or. i.eq.21) then
  41           dsc_inv(i)=0.0d0
  42         else
  43           dsc_inv(i)=1.0d0/dsc(i)
  44         endif
  45       enddo
  46       return
  47       end